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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:03:05 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240492

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Curcumin sulfate

Description

Curcumin sulfate belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Curcumin sulfate is a drug. Based on a literature review very few articles have been published on Curcumin sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310081921032D          

 35 36  0  0  0  0            999 V2000
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 28  1  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 33  4  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
M  END

HMDB0240492
     RDKit          3D
Curcumin sulfate
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5673    2.3348    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    1.7778    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    0.7453    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.2334    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.7857   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.3857   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.0212   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.6937   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.6072   -2.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2953   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -2.0906   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.9741   -2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.8625   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.9463   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.6669   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.3784   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -1.1214   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -0.1390    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    0.1187    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6506    1.2459   -0.3485 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9091    2.4927    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9639    0.6895   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    1.6364   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    0.5855    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    1.5634    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.3129    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3108    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.2767   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -0.7464   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    0.2745    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    0.7960    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.5572    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    3.3189    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.6215    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.6370    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -2.2011   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.2300    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.3099    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.2320   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -2.4636   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.3407    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1670   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.6952   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446    1.8436   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.5578    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    2.9137    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    2.9628    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8728    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0766   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1527   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168    0.4571    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 31 51  1  0
M  END


  Mrv1652310081921032D          

 35 36  0  0  0  0            999 V2000
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 28  1  1  0  0  0  0
 28 20  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 33  4  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240492

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

> <INCHI_KEY>
NEJVQQBBTRFOHB-FCXRPNKRSA-N

> <FORMULA>
C21H20O9S

> <MOLECULAR_WEIGHT>
448.44

> <EXACT_MASS>
448.082803398

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.69553320652274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
3.649211204666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.240985250926485

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.200076324398995

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394795420940074

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
113.80239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240492
     RDKit          3D
Curcumin sulfate
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5673    2.3348    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    1.7778    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    0.7453    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.2334    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.7857   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.3857   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.0212   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.6937   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.6072   -2.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2953   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -2.0906   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.9741   -2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.8625   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.9463   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.6669   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.3784   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -1.1214   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -0.1390    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    0.1187    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6506    1.2459   -0.3485 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9091    2.4927    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9639    0.6895   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    1.6364   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    0.5855    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    1.5634    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.3129    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3108    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.2767   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -0.7464   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    0.2745    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    0.7960    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.5572    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    3.3189    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.6215    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.6370    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -2.2011   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.2300    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.3099    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.2320   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -2.4636   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.3407    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1670   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.6952   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446    1.8436   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.5578    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    2.9137    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    2.9628    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8728    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0766   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1527   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168    0.4571    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
HETATM   32  H   UNK     0      -1.334   8.470   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.667   1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.335   9.240   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.000   4.620   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3    7   14   32                                                  
CONECT    4    8   15   33                                                  
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7    3   16   34                                                  
CONECT    8    4   17   35                                                  
CONECT    9    5   18                                                       
CONECT   10    6   19                                                       
CONECT   11   14   20                                                       
CONECT   12   15   21                                                       
CONECT   13   16   17                                                       
CONECT   14    3    5   11                                                  
CONECT   15    4    6   12                                                  
CONECT   16    7   13   22                                                  
CONECT   17    8   13   23                                                  
CONECT   18    9   20   24                                                  
CONECT   19   10   21   30                                                  
CONECT   20   11   18   28                                                  
CONECT   21   12   19   29                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   31                                                            
CONECT   26   31                                                            
CONECT   27   31                                                            
CONECT   28    1   20                                                       
CONECT   29    2   21                                                       
CONECT   30   19   31                                                       
CONECT   31   25   26   27   30                                             
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0240492
HETATM    1  C1  UNL     1       5.567   2.335   2.362  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.754   1.778   1.843  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.732   0.745   0.909  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.518   0.233   0.462  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.525  -0.786  -0.460  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.305  -1.386  -0.986  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.083  -1.021  -0.640  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.955  -1.694  -1.234  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.126  -2.607  -2.063  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.584  -1.295  -0.855  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.445  -2.091  -1.561  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.058  -2.974  -2.366  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.872  -1.862  -1.336  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.312  -0.946  -0.501  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.707  -0.667  -0.230  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.691  -1.378  -0.860  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.048  -1.121  -0.610  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.407  -0.139   0.283  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.735   0.119   0.534  1.00  0.00           O  
HETATM   20  S1  UNL     1      -8.651   1.246  -0.348  1.00  0.00           S  
HETATM   21  O5  UNL     1      -8.909   2.493   0.456  1.00  0.00           O  
HETATM   22  O6  UNL     1      -9.964   0.689  -0.778  1.00  0.00           O  
HETATM   23  O7  UNL     1      -7.770   1.636  -1.744  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.421   0.586   0.926  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.838   1.563   1.816  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.841   2.313   2.481  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.110   0.311   0.660  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.737  -1.277  -0.920  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.914  -0.746  -0.456  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.939   0.275   0.467  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.130   0.796   0.923  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.883   2.557   1.495  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.781   3.319   2.823  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.081   1.622   3.042  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.598   0.637   0.839  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.400  -2.201  -1.725  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.968  -0.230   0.077  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.414  -1.310   0.240  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.442  -0.232  -1.181  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.583  -2.464  -1.870  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.566  -0.341   0.037  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.507  -2.167  -1.576  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.806  -1.695  -1.119  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.845   1.844  -1.416  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.129   1.558   2.912  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.246   2.914   1.762  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.263   2.963   3.273  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.330   0.873   1.158  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.754  -2.077  -1.644  1.00  0.00           H  
HETATM   50  H19 UNL     1       8.847  -1.153  -0.836  1.00  0.00           H  
HETATM   51  H20 UNL     1      10.017   0.457   0.605  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   28   28
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9   10
CONECT   10   11   38   39
CONECT   11   12   12   13
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   27
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   24
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   44
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   45   46   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   30   30   50
CONECT   30   31
CONECT   31   51
END

HMDB0240492
     RDKit          3D
Curcumin sulfate
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5673    2.3348    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    1.7778    1.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    0.7453    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.2334    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.7857   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.3857   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.0212   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -1.6937   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.6072   -2.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.2953   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -2.0906   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.9741   -2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.8625   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.9463   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.6669   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -1.3784   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -1.1214   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -0.1390    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7354    0.1187    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6506    1.2459   -0.3485 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.9091    2.4927    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9639    0.6895   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    1.6364   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    0.5855    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    1.5634    1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.3129    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3108    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -1.2767   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -0.7464   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    0.2745    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    0.7960    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.5572    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    3.3189    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.6215    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.6370    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -2.2011   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.2300    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.3099    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.2320   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -2.4636   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.3407    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1670   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.6952   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446    1.8436   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.5578    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    2.9137    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    2.9628    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.8728    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.0766   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -1.1527   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0168    0.4571    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Curcumin sulfuric acid	Generator
Curcumin sulphate	Generator
Curcumin sulphuric acid	Generator
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonate	Generator, HMDB
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulphonate	Generator, HMDB
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator, HMDB
Curcumin sulfate	Generator

Chemical Formula

C₂₁H₂₀O₉S

Average Molecular Weight

448.44

Monoisotopic Molecular Weight

448.082803398

IUPAC Name

{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

InChI Key

NEJVQQBBTRFOHB-FCXRPNKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Phenylsulfate
Arylsulfate
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Phenol
Sulfuric acid monoester
Sulfate-ester
1,3-dicarbonyl compound
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Organic sulfuric acid or derivatives
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Curcuma (HMDB: HMDB0240492)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	3.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.8 m³·mol⁻¹	ChemAxon
Polarizability	43.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.504	30932474
DeepCCS	[M-H]-	211.609	30932474
DeepCCS	[M-2H]-	244.849	30932474
DeepCCS	[M+Na]+	219.787	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	209.9	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Curcumin sulfate	[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1	6383.8	Standard polar	33892256
Curcumin sulfate	[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1	3172.1	Standard non polar	33892256
Curcumin sulfate	[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1	3597.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Curcumin sulfate,1TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)=CC=C1O[Si](C)(C)C	3995.7	Semi standard non polar	33892256
Curcumin sulfate,1TMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3986.1	Semi standard non polar	33892256
Curcumin sulfate,1TMS,isomer #3	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4170.7	Semi standard non polar	33892256
Curcumin sulfate,1TMS,isomer #4	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4169.9	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4023.7	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3932.1	Standard non polar	33892256
Curcumin sulfate,2TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	5093.5	Standard polar	33892256
Curcumin sulfate,2TMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4163.3	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4059.7	Standard non polar	33892256
Curcumin sulfate,2TMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5217.5	Standard polar	33892256
Curcumin sulfate,2TMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4161.6	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4057.8	Standard non polar	33892256
Curcumin sulfate,2TMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5217.7	Standard polar	33892256
Curcumin sulfate,2TMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4160.7	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3949.0	Standard non polar	33892256
Curcumin sulfate,2TMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	5280.7	Standard polar	33892256
Curcumin sulfate,2TMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	4158.0	Semi standard non polar	33892256
Curcumin sulfate,2TMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3947.3	Standard non polar	33892256
Curcumin sulfate,2TMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	5280.6	Standard polar	33892256
Curcumin sulfate,3TMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4170.7	Semi standard non polar	33892256
Curcumin sulfate,3TMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3979.4	Standard non polar	33892256
Curcumin sulfate,3TMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4873.4	Standard polar	33892256
Curcumin sulfate,3TMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4168.5	Semi standard non polar	33892256
Curcumin sulfate,3TMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3980.0	Standard non polar	33892256
Curcumin sulfate,3TMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4873.6	Standard polar	33892256
Curcumin sulfate,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4293.4	Semi standard non polar	33892256
Curcumin sulfate,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4266.0	Semi standard non polar	33892256
Curcumin sulfate,1TBDMS,isomer #3	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4446.9	Semi standard non polar	33892256
Curcumin sulfate,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4444.9	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4572.3	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4438.2	Standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	5033.5	Standard polar	33892256
Curcumin sulfate,2TBDMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4736.8	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4527.3	Standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5178.8	Standard polar	33892256
Curcumin sulfate,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4733.5	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4525.1	Standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5178.9	Standard polar	33892256
Curcumin sulfate,2TBDMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4703.3	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4455.8	Standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	5175.6	Standard polar	33892256
Curcumin sulfate,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4701.6	Semi standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4454.0	Standard non polar	33892256
Curcumin sulfate,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	5175.6	Standard polar	33892256
Curcumin sulfate,3TBDMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4903.2	Semi standard non polar	33892256
Curcumin sulfate,3TBDMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4728.0	Standard non polar	33892256
Curcumin sulfate,3TBDMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4889.3	Standard polar	33892256
Curcumin sulfate,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4899.2	Semi standard non polar	33892256
Curcumin sulfate,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4729.5	Standard non polar	33892256
Curcumin sulfate,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4889.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Curcumin sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 10V, Positive-QTOF	splash10-000t-0210900000-5491453e6f2450f532a5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 20V, Positive-QTOF	splash10-004i-0932300000-b4f86f70e764ec64ffcc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 40V, Positive-QTOF	splash10-056s-1920000000-20dd84300d1c53ddb697	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 10V, Negative-QTOF	splash10-0002-0120900000-717822e9130d9f2c5746	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 20V, Negative-QTOF	splash10-0gba-0549400000-9ef872402fcb9e287ebb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 40V, Negative-QTOF	splash10-0ue9-5629200000-674550dca2288964c4d4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 10V, Positive-QTOF	splash10-002b-0601900000-e0082fdd0a6521597cbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 20V, Positive-QTOF	splash10-002s-0928100000-a5fd0a417666ee05d892	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 40V, Positive-QTOF	splash10-0032-0911000000-9268cf9b7aebf2a8168a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 10V, Negative-QTOF	splash10-0002-0950700000-17bab1ffcedfdcaa804c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 20V, Negative-QTOF	splash10-0002-7932300000-58bfe0c86dc85a8782a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Curcumin sulfate 40V, Negative-QTOF	splash10-0002-9301000000-b38872afa03211aa0ea9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT002044

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093681

KNApSAcK ID

Not Available

Chemspider ID

34988878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66645351

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Curcumin sulfate (HMDB0240492)

MOL for HMDB0240492 (Curcumin sulfate)

3D MOL for HMDB0240492 (Curcumin sulfate)

3D SDF for HMDB0240492 (Curcumin sulfate)

3D-SDF for HMDB0240492 (Curcumin sulfate)

PDB for HMDB0240492 (Curcumin sulfate)

3D PDB for HMDB0240492 (Curcumin sulfate)

SMILES for HMDB0240492 (Curcumin sulfate)

INCHI for HMDB0240492 (Curcumin sulfate)

Structure for HMDB0240492 (Curcumin sulfate)

3D Structure for HMDB0240492 (Curcumin sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra